1-hydroxy-4-(3-methylphenoxy)butan-2-one

C11H14O3 — CID 95437359

IUPAC1-hydroxy-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)CO)c1
InChIInChI=1S/C11H14O3/c1-9-3-2-4-11(7-9)14-6-5-10(13)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyVAYHSDHHBFRCPK-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds5

About 1-hydroxy-4-(3-methylphenoxy)butan-2-one

1-hydroxy-4-(3-methylphenoxy)butan-2-one (PubChem CID 95437359) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-hydroxy-4-(3-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-hydroxy-4-(3-methylphenoxy)butan-2-one
PubChem CID95437359
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-hydroxy-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)CO)c1
InChIInChI=1S/C11H14O3/c1-9-3-2-4-11(7-9)14-6-5-10(13)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyVAYHSDHHBFRCPK-UHFFFAOYSA-N
XLogP1.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenoxy)hex-5-yn-3-one
CID 105076394
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105123526
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
5-methyl-1-(3-methylphenoxy)heptan-3-one
CID 105091716
1-hydroxy-4-(4-methylphenoxy)butan-2-one
CID 95437360
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613
1-(4-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105078427
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(3-methylphenoxy)butan-2-one?
The IUPAC name of 1-hydroxy-4-(3-methylphenoxy)butan-2-one (CID 95437359) is 1-hydroxy-4-(3-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-hydroxy-4-(3-methylphenoxy)butan-2-one?
The canonical SMILES for 1-hydroxy-4-(3-methylphenoxy)butan-2-one is Cc1cccc(OCCC(=O)CO)c1.
What is the InChIKey of 1-hydroxy-4-(3-methylphenoxy)butan-2-one?
The InChIKey is VAYHSDHHBFRCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9-3-2-4-11(7-9)14-6-5-10(13)8-12/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of 1-hydroxy-4-(3-methylphenoxy)butan-2-one?
1-hydroxy-4-(3-methylphenoxy)butan-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(3-methylphenoxy)butan-2-one is sourced from PubChem (CID 95437359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).